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alexandrovalab.bsky.social
Alexandrova Lab
@alexandrovalab.bsky.social
110 followers 200 following 9 posts
A group of computational chemists at UCLA. We study catalysts, materials, and complex (bio)molecular systems (and make them better!).
Student-run account.

https://www.chem.ucla.edu/~ana/
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alexandrovalab.bsky.social
Hot off the press: Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes, now out in @digital-discovery.rsc.org!
👉 doi.org/10.1039/D5DD...

#compchem #chemsky #compchemsky
Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes
Here we evaluate the robustness and utility of quantum mechanical descriptors for machine learning with transition metal complexes. We utilize ab initio information from the quantum theory of atoms-in...
doi.org
November 6, 2025 at 7:09 PM
alexandrovalab.bsky.social
Wondering what the true active sites for Ni-SACs look like during CO₂ reduction?
Take a look at our new paper in @jacs.acspublications.org
👉 doi.org/10.1021/jacs...

#compchem #chemsky #compchemsky
Uncovering the True Active Sites in Ni–N–C Catalysts for CO2 Electroreduction
Understanding and designing active sites in single-atom catalysts (SACs) requires going beyond static models to capture their dynamic evolution under realistic electrochemical conditions. Here, we dev...
doi.org
October 21, 2025 at 1:48 AM
alexandrovalab.bsky.social
Check out our new paper on making cooler and bigger qubits in @natchem.nature.com!
👉https://rdcu.be/eKdGn

#compchem #chemsky #compchemsky
Bottom-up approach to making larger hydrocarbon molecules capable of optical cycling
Nature Chemistry - Alkaline-earth phenoxides show promise as optical cycling centres; however, their properties when connected to larger structures is unclear. Now it has been shown that their...
rdcu.be
October 9, 2025 at 6:31 PM
Reposted by Alexandrova Lab
cenmag.bsky.social
The 2025 #NobelPrize in Chemistry has been awarded to Susumu Kitagawa, Richard Robson and Omar M. Yaghi “for the development of metal–organic frameworks.” Stay tuned for the full story to come! cen.acs.org/people/nobel...

#ChemNobel #Chem #Chemistry #chemsky 🧪
The 2025 chemistry Nobel goes to MOFs
Susumu Kitagawa, Richard Robson and Omar M. Yaghi win the prize for developing metal–organic frameworks
cen.acs.org
October 8, 2025 at 10:12 AM
alexandrovalab.bsky.social
We conducted a #ChemNobel prediction poll in the group on the #NobelPrize in Chemistry Eve!

(PS: we might be a little biased 😉) #chemsky #compchem #compchemsky
Bar chart titled “Chemistry Nobel Prize 2025 Prediction Poll.” The chart lists predicted discoveries and scientists, sorted by increasing number of votes. Biomolecular Condensates — Brangwynne, Hyman, Rosen (1 vote) Chemical Biology — Chi-Huey Wong, Stuart Schreiber, Peter Schultz (1 vote) Reticular Chemistry — Omar Yaghi, Makoto Fujita, Richard Robson (2 votes) Controlled Radical Polymerization — Ezio Rizzardo, Krzysztof Matyjaszewski, Mitsuo Sawamoto (2 votes) C–N Coupling — Stephen Buchwald, John Hartwig (2 votes) DNA Synthesis — Marvin Carruthers (2 votes) Electron Transfer — Harry Gray, Jacqueline Barton (2 votes) Next-gen DNA Sequencing — David Klenerman, Shankar Balasubramanian, Jonas Mayer (3 votes) Single-Atom Catalysts — Tao Zhang et al. (4 votes) Ab initio Molecular Dynamics — Roberto Car, Michele Parrinello (6 votes) Ab initio MD received the highest number of votes in the poll.
October 8, 2025 at 3:14 AM
alexandrovalab.bsky.social
✨Exciting news - the Alexandrova Group is now on Bluesky!✨

Hello, friends on #chemsky and #compchemsky. We're glad to be here! Stay tuned for the latest #compchem 💻 research and news from the lab!
October 3, 2025 at 10:45 PM